ChemComp-TT8: (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4...

Basic information

• Entry: Database: PDB chemical components / ID: TT8
• Name: Name: (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic; Synonyms: S-(N6-Methyladenosyl)-L-homocysteine

Chemical information

Composition

Formula: C₁₅H₂₂N₆O₅S / Number of atoms: 49 / Formula weight: 398.437 / Formal charge: 0

Others

3sr4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SR4

History

Create component	Jul 13, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O
• CACTVS 3.370: CNc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](N)C(O)=O)[CH](O)[CH]3O
• OpenEye OEToolkits 1.7.2: CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O

SMILES CANONICAL

• CACTVS 3.370: CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 1.7.2: CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O

InChI

• InChI 1.03: InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

InChIKey

• InChI 1.03: GEJILRRXJVSBCM-TWBCTODHSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S)-2-amino-4-[({(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl}methyl)sulfanyl]butanoic acid (non-preferred name)
• OpenEye OEToolkits 1.7.2: (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

PDB entries

Showing all 1 items

PDB-3sr4:
Crystal Structure of Human DOT1L in Complex with a Selective Inhibitor